4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide

C13H19ClN2OS — CID 81075391

IUPAC4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CC(C)CN
InChIInChI=1S/C13H19ClN2OS/c1-3-6-16(13(17)7-10(2)8-15)9-11-4-5-12(14)18-11/h3-5,10H,1,6-9,15H2,2H3
InChIKeyHQYWQNBDJPIRDH-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.90
Rot. Bonds7

About 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide

4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide (PubChem CID 81075391) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide
PubChem CID81075391
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CC(C)CN
InChIInChI=1S/C13H19ClN2OS/c1-3-6-16(13(17)7-10(2)8-15)9-11-4-5-12(14)18-11/h3-5,10H,1,6-9,15H2,2H3
InChIKeyHQYWQNBDJPIRDH-UHFFFAOYSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpropanamide;hydrochloride
CID 119270779
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
6-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylhexanamide
CID 54869456
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617
4-amino-3-methyl-N,N-bis(prop-2-enyl)butanamide
CID 81070887
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylbutanamide
CID 54869480
3-acetamido-N-[(5-chlorothiophen-2-yl)methyl]-3-phenyl-N-prop-2-enylpropanamide
CID 78792303
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-prop-2-enylpentanamide
CID 79198711

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide?
The IUPAC name of 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide (CID 81075391) is 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide.
What is the SMILES notation for 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide?
The canonical SMILES for 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide is C=CCN(Cc1ccc(Cl)s1)C(=O)CC(C)CN.
What is the InChIKey of 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide?
The InChIKey is HQYWQNBDJPIRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-3-6-16(13(17)7-10(2)8-15)9-11-4-5-12(14)18-11/h3-5,10H,1,6-9,15H2,2H3.
What are the key properties of 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide?
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide has a molecular weight of 286.83 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide is sourced from PubChem (CID 81075391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).